- Updates to plotting (cleaner plots and titles to include scientific notation)
- Updated documentation and tutorial workflows (according to JOSS review suggestions ).
- Add GH Actions linting workflow
- Update installation and setup instructions (remove redundant setup.py issues).
- Initial version of differential absorption spectra (DAS) functionality from @LucasGVerga.
- Updates to GitHub Actions tests (now tests macos, ubuntu and windows).
- Addition of MAPI example outputs download instructions to DFT example by @youngwonwoo.
- Update to from_dict() method for Tas objects by @kavanase & @LucasGVerga
- Change of np.arange to np.linspace to avoid e_grid arrays with sizes different from NEDOS. (see the warning on numpy.arange documentation)
- Remove broken links from docs
- Add bg option to TASGenerator.from_vasp_outputs() to allow scissor shifting of the bandgap to match experiment.
- Implement vectorised band filtering functions, massive speedup in processing times.
- Implement memory sharing for large arrays within multiprocessing.
- Minor documentation and website updates.
- Reduce the sum over band transitions to the energy mesh (min(-6, -energy_max), max(6, energy_max)) to make parsing of VASP optics more efficient.
- Switch to semantic versioning.
- Remake PyTASER MP example workflow
- Update PyPI releasing workflow
- Update minor MPRester API issue
- Add multiprocessing functionality to dramatically speed up parsing of large kpoint sets / large numbers of electronic bands, and add example notebook and HPC script for this.
- Add functionality to parse orbital derivatives from VASP optics calculations, to incorporate oscillator strengths in the prediction of TAS spectra.
- Add functionality to save and load Tas objects to json file, to save time on re-analysing later on.
- Update plotting to avoid overlapping lines, ensure colour-consistency when the number of transitions changes, remove redundant transitions from the legend, pass kwargs to plt.legend() etc.
- Add the from_vasp_outputs() class method for TASGenerator() to directly generate from VASP outputs (streamlines this process).
- Add yaxis = "jdos_diff", "tas_absorption_only" and "alpha" plotting options.
- Add tests and examples for all the above changes.
- temp and conc are passed through from the initial user specification, to avoid confusion if changing later in plotting functions and expecting TAS to be re-calculated.
- General clean-up, avoidance of unnecessary warnings, addition of error catches, docstrings expansion...